0 B8R1.5 CC1=C(C)N=CC=N1 HMDB0032971 [0,0,0,0,0,0|0,0,0]=0 1 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [0,0,0,0,0,0|3,0,0]=3 2 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [0,0,0,0,0,0|4,0,0]=4 3 B8R1.5 OC1=CC=COC1=O HMDB0032994 [0,0,0,0,0,0|4,0,0]=4 4 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [1,0,0,0,0,0|2,0,0]=3 5 B7R1.3 CC1=CC=CCC1 HMDB0031532 [1,0,0,0,0,0|2,0,1]=4 6 B7R1.3 CC1=CCCC=C1 HMDB0032395 [1,0,0,0,0,0|2,0,1]=4 7 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [1,0,0,0,0,0|0,0,0]=1 8 B7R1.3 SC1=CC=CC=C1 HMDB0033746 [1,0,0,0,0,0|3,0,0]=4 9 B9R1.3 CC1=C(C)C(O)=CC=C1 HMDB0032148 [0,1,0,0,0,0|2,0,0]=3 10 B9R1.3 CC1=C(O)C(=O)C=CO1 HMDB0030776 [0,1,0,0,0,0|3,0,0]=4 11 B9R1.3 CC1=CC=CC(C)=C1O HMDB0032150 [0,1,0,0,0,0|3,0,0]=4 12 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [0,1,0,0,0,0|3,0,0]=4 13 B9R1.15 CC1=C(C=C)N=CC=N1 HMDB0039989 [0,1,0,0,0,0|0,0,1]=2 14 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [0,1,0,0,0,0|2,0,1]=4 15 B9R1.15 CCC1=C(C)N=CC=N1 HMDB0041254 [0,1,0,0,0,0|0,0,0]=1 16 B9R1.15 CCC1=CC=CC=C1S HMDB0041361 [0,1,0,0,0,0|3,0,0]=4 17 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [0,1,0,0,0,0|0,0,0]=1 18 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [0,1,0,0,0,0|2,0,0]=3 19 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [0,1,0,0,0,0|3,0,0]=4 20 B9R1.15 CSC1=C(C)N=CC=N1 HMDB0032384 [0,1,0,0,0,0|0,0,0]=1 21 B9R1.15 CSC1=CC=CC=C1O HMDB0041281 [0,1,0,0,0,0|3,0,0]=4 22 B9R1.69 CC1=C(N)C=C(N)C=C1 HMDB0041799 [0,1,0,0,0,0|3,0,0]=4 23 B9R1.69 CC1=CC(O)=C(C)C=C1 HMDB0030540 [0,1,0,0,0,0|3,0,0]=4 24 B9R1.69 CC1=CC=C(O)C=C1C HMDB0032151 [0,1,0,0,0,0|2,0,0]=3 25 B9R1.69 CC1=NC(C)=C(C)N=C1 HMDB0031844 [0,1,0,0,0,0|0,0,0]=1 26 B7R0.5 CC(=O)C(/C)=C\C=O HMDB0033569 [0,0,1,0,0,0|3,0,0]=4 27 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [0,0,0,0,1,0|1,0,0]=2 28 B7R1.4 CC1=C(C)N=CO1 HMDB0032970 [0,0,0,0,1,0|1,0,0]=2 29 B7R1.4 CC1=C(C)N=CS1 HMDB0032976 [0,0,0,0,1,0|1,0,0]=2 30 B7R1.4 CC1=C(S)C=CO1 HMDB0036611 [0,0,0,0,1,0|2,0,0]=3 31 B7R1.4 CC1=C(S)C=CS1 HMDB0039787 [0,0,0,0,1,0|2,0,0]=3 32 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,0,0,0,1,0|2,0,1]=4 33 B7R1.4 CC1=CSC=C1C HMDB0032980 [0,0,0,0,1,0|2,0,0]=3 34 B6R0.6 C/C=C/C=C\C=O HMDB0034729 [1,0,1,0,0,0|2,0,0]=4 35 B6R0.6 C/C=C/S/C=C/C HMDB0040234 [1,0,1,0,0,0|2,0,0]=4 36 B6R1.1 C1=CN=CC=N1 HMDB0034176 [2,0,0,0,0,0|0,0,0]=2 37 B6R1.1 [C]1=CC=CC=C1 HMDB0031789 [2,0,0,0,0,0|2,0,0]=4 38 B6R1.1 [C]1=CC=CC=C1 HMDB0031790 [2,0,0,0,0,0|2,0,0]=4 39 B6R1.1 [C]1=CC=CC=C1 HMDB0031807 [2,0,0,0,0,0|2,0,0]=4 40 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,1,0,0,0,0|1,0,0]=3 41 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [1,1,0,0,0,0|0,0,0]=2 42 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [1,1,0,0,0,0|2,0,0]=4 43 B8R1.2 COC1=CN=CC=N1 HMDB0033156 [1,1,0,0,0,0|0,0,0]=2 44 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [1,1,0,0,0,0|2,0,0]=4 45 B8R1.2 CSC1=CN=CC=N1 HMDB0033152 [1,1,0,0,0,0|0,0,0]=2 46 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [1,1,0,0,0,0|2,0,0]=4 47 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [1,1,0,0,0,0|2,0,0]=4 48 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [1,1,0,0,0,0|1,0,0]=3 49 B8R1.2 SCC1=CN=CC=N1 HMDB0036186 [1,1,0,0,0,0|0,0,0]=2 50 B8R1.3 CC1=CC=C(C)C=C1 HMDB0031461 [1,1,0,0,0,0|2,0,0]=4 51 B8R1.3 CC1=CN=C(C)C=N1 HMDB0035289 [1,1,0,0,0,0|0,0,0]=2 52 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [1,1,0,0,0,0|1,0,0]=3 53 B8R1.4 CC1=CC=CC(C)=N1 HMDB0032972 [1,1,0,0,0,0|1,0,0]=3 54 B8R1.4 CC1=CN=CC(C)=N1 HMDB0035248 [1,1,0,0,0,0|0,0,0]=2 55 B8R1.11 CC1=C(SC=N1)C=C HMDB0031858 [0,1,0,0,1,0|1,0,1]=4 56 B8R1.11 CCC1=C(C)N=CO1 HMDB0037863 [0,1,0,0,1,0|1,0,0]=3 57 B8R1.11 CCC1=C(C)N=CS1 HMDB0029732 [0,1,0,0,1,0|1,0,0]=3 58 B8R1.11 CCC1=C(C)SC=N1 HMDB0040062 [0,1,0,0,1,0|1,0,0]=3 59 B8R1.11 CSC1=C(C)OC=C1 HMDB0036610 [0,1,0,0,1,0|1,0,0]=3 60 B8R1.18 CC1=CC(C)=C(C)O1 HMDB0029721 [0,1,0,0,1,0|1,0,0]=3 61 B8R1.18 CC1=CC(S)=C(C)O1 HMDB0040197 [0,1,0,0,1,0|2,0,0]=4 62 B8R1.18 CC1=NC(C)=C(C)O1 HMDB0040148 [0,1,0,0,1,0|1,0,0]=3 63 B8R1.18 CC1=NC(C)=C(C)S1 HMDB0033155 [0,1,0,0,1,0|1,0,0]=3 64 B8R1.50 CN1C(C)=CC=C1C HMDB0029722 [0,1,0,0,1,0|2,0,0]=4 65 B10R1.119 CC1=C(C)C(O)=C(C)C=C1 HMDB0029667 [0,2,0,0,0,0|2,0,0]=4 66 B10R1.4 C/C=C/C1=C(C)N=CC=N1 HMDB0039991 [0,2,0,0,0,0|0,0,0]=2 67 B10R1.4 CC1=C(CC=C)N=CC=N1 HMDB0039994 [0,2,0,0,0,0|0,0,0]=2 68 B10R1.4 CCCC1=C(C)N=CC=N1 HMDB0041252 [0,2,0,0,0,0|0,0,0]=2 69 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [0,2,0,0,0,0|2,0,0]=4 70 B10R1.4 CCOC1=C(C)N=CC=N1 HMDB0031850 [0,2,0,0,0,0|0,0,0]=2 71 B10R1.20 CCC1=C(CC)N=CC=N1 HMDB0041253 [0,2,0,0,0,0|0,0,0]=2 72 B10R1.20 CCC1=C(OC)N=CC=N1 HMDB0040054 [0,2,0,0,0,0|0,0,0]=2 73 B10R1.20 COC1=CC=CC=C1OC HMDB0032139 [0,2,0,0,0,0|2,0,0]=4 74 B10R1.25 CC1=CN=C(C=C)C(C)=N1 HMDB0034891 [0,2,0,0,0,0|0,0,1]=3 75 B10R1.25 CCC1=C(C)N=C(C)C=N1 HMDB0040299 [0,2,0,0,0,0|0,0,0]=2 76 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [0,2,0,0,0,0|2,0,0]=4 77 B10R1.25 COC1=C(C)N=C(C)C=N1 HMDB0040911 [0,2,0,0,0,0|0,0,0]=2 78 B10R1.30 CCC1=CC(O)=CC=C1C HMDB0038986 [0,2,0,0,0,0|2,0,0]=4 79 B10R1.30 CCC1=NC(C)=CN=C1C HMDB0032276 [0,2,0,0,0,0|0,0,0]=2 80 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [0,2,0,0,0,0|0,0,0]=2 81 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [0,2,0,0,0,0|2,0,0]=4 82 B10R1.118 CC1=NC(C)=C(C)N=C1C HMDB0036584 [0,2,0,0,0,0|0,0,0]=2 83 B10R1.176 CCC1=CN=C(C)C(C)=N1 HMDB0029727 [0,2,0,0,0,0|0,0,0]=2 84 B8R1.7 CC(=O)C1=NC=CO1 HMDB0038175 [0,0,1,1,0,0|2,0,0]=4 85 B8R1.7 CC(=O)C1=NC=CS1 HMDB0032964 [0,0,1,1,0,0|2,0,0]=4 86 B10R2.7 C1C=CC2=C1N=CC=N2 HMDB0040040 [0,1,0,1,0,0|0,0,1]=3 87 B6R1.2 CC1=CC=CN1 HMDB0033114 [1,0,0,0,1,0|0,0,1]=3 88 B6R1.2 CC1=CC=CS1 HMDB0033118 [1,0,0,0,1,0|1,0,0]=3 89 B6R1.2 CC1=CN=CS1 HMDB0033117 [1,0,0,0,1,0|1,0,0]=3 90 B6R1.2 CC1=CSC=C1 HMDB0033119 [1,0,0,0,1,0|1,0,0]=3 91 B6R1.2 CC1=CSC=N1 HMDB0033116 [1,0,0,0,1,0|1,0,0]=3 92 B6R1.2 CN1C=CC=C1 HMDB0033113 [1,0,0,0,1,0|2,0,0]=4 93 B6R1.2 SC1=CC=CS1 HMDB0029720 [1,0,0,0,1,0|2,0,0]=4